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N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(4-propanoylphenoxy)acetamide

ChemBase ID: 420131
Molecular Formular: C20H27N3O3
Molecular Mass: 357.44668
Monoisotopic Mass: 357.20524174
SMILES and InChIs

SMILES:
n1n(c(cc1C)C)CCCN(C(=O)COc1ccc(C(=O)CC)cc1)C
Canonical SMILES:
CCC(=O)c1ccc(cc1)OCC(=O)N(CCCn1nc(cc1C)C)C
InChI:
InChI=1S/C20H27N3O3/c1-5-19(24)17-7-9-18(10-8-17)26-14-20(25)22(4)11-6-12-23-16(3)13-15(2)21-23/h7-10,13H,5-6,11-12,14H2,1-4H3
InChIKey:
BVECNIHSLOXJME-UHFFFAOYSA-N

Cite this record

CBID:420131 http://www.chembase.cn/molecule-420131.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
IUPAC Traditional name
N-[3-(3,5-dimethylpyrazol-1-yl)propyl]-N-methyl-2-(4-propanoylphenoxy)acetamide
Synonyms
N-[3-(3,5-dimethyl-1H-pyrazol-1-yl)propyl]-N-methyl-2-(4-propionylphenoxy)acetamide

DATA SOURCES

DATA SOURCES

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Data Source Data ID
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Data Source Data ID

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem 供应商提供(Chembridge)
Acid pKa 16.418327  H Acceptors
H Donor LogD (pH = 5.5) 1.8095635 
LogD (pH = 7.4) 1.8125843  Log P 1.8126229 
Molar Refractivity 112.8501 cm3 Polarizability 38.767635 Å3
Polar Surface Area 64.43 Å2 Rotatable Bonds
Lipinski's Rule of Five true 
H Acceptors H Donor
Log P 2.88  LOG S -4.27 
Polar Surface Area 64.43 Å2 Rotatable Bonds

PROPERTIES

PROPERTIES

Bioassay(PubChem)

DETAILS

DETAILS

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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